The structure of betaxolol studied by infrared spectroscopy and natural bond orbital theory

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 76, Issue 3-4, 2010, Pages 395-400

  Canotilho, João ^a   Castro, Ricardo A E ^a  

^a UNIVERSITY OF COIMBRA   (Portugal)

Author keywords

Blocker; Betaxolol; Density functional theory; Infrared spectroscopy; Natural bond orbital (NBO) analysis

Indexed keywords

BEFORE AND AFTER; EMPIRICAL CORRELATIONS; FREQUENCY SHIFT; FT-IR SPECTRUM; INTERMOLECULAR HYDROGEN BONDS; INTERMOLECULAR INTERACTIONS; NATURAL BOND ORBITAL; NATURAL BOND ORBITAL ANALYSIS; NBO ANALYSIS; SPECTRAL INTERPRETATION; STRUCTURE-BASED; TEMPERATURE RANGE; VIBRATIONAL MODES;

DENSITY FUNCTIONAL THEORY; DEUTERIUM; ENTHALPY; FREQUENCY ESTIMATION; HYDROGEN; HYDROGEN BONDS; ORBITS; RAPID THERMAL ANNEALING; SPECTRUM ANALYSIS;

INFRARED SPECTROSCOPY;

BETA ADRENERGIC RECEPTOR BLOCKING AGENT; BETAXOLOL;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; INFRARED SPECTROSCOPY; METHODOLOGY;

ADRENERGIC BETA-ANTAGONISTS; BETAXOLOL; MOLECULAR STRUCTURE; SPECTROSCOPY, FOURIER TRANSFORM INFRARED;

EID: 77953477968     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2010.03.038     Document Type: Article

References (23)

1. Hoffman B.B. In: Hardman J.G., Limbird L.E., and Gilman A.G. (Eds). The Pharmacological Basis of Therapeutics. 10th ed. (2001), McGraw-Hill, New York 215
2. de Castro R.A.E., Canotilho J., Barbosa R.M., and Redinha J.S. Spectrochim. Acta, Part A 67 (2007) 1194
3. Castro R.A.E., Canotilho J., Nunes S.C.C., Eusebio M.E.S., and Redinha J.S. Spectrochim. Acta, Part A 72 (2009) 819
4. Canotilho J., Castro R.A.E., Rosado M.T.S., Ramos Silva M., Matos Beja A., Paixão J.A., and Simões Redinha J. J. Mol. Struct. 891 (2008) 437
5. OMNIC 6.1a (2001), Thermo Nicolet Corporation
6. Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Montgomery J.J.A., Vreven T., Kudin K.N., Burant J.C., Millam J.M., Iyengar S.S., Tomasi J., Barone V., Mennucci B., Cossi M., Scalmani G., Rega N., Petersson G.A., Nakatsuji H., Hada M., Ehara M., Toyota K., Fukuda R., Hasegawa J., Ishida M., Nakajima T., Honda Y., Kitao O., Nakai H., Klene M., Li X., Knox J.E., Hratchian H.P., Cross J.B., Bakken V., Adamo C., Jaramillo J., Gomperts R., Stratmann R.E., Yazyev O., Austin A.J., Cammi R., Pomelli C., Ochterski J.W., Ayala P.Y., Morokuma K., Voth G.A., Salvador P., Dannenberg J.J., Zakrzewski V.G., Dapprich S., Daniels A.D., Strain M.C., Farkas O., Malick D.K., Rabuck A.D., Raghavachari K., Foresman J.B., Ortiz J.V., Cui Q., Baboul A.G., Clifford S., Cioslowski J., Stefanov B.B., Liu G., Liashenko A., Piskorz P., Komaromi I., Martin R.L., Fox D.J., Keith T., Al-Laham M.A., Peng C.Y., Nanayakkara A., Challacombe M., Gill P.M.W., Johnson B., Chen W., Wong M.W., Gonzalez C., and Pople J.A. Gaussian 03, Revision D. 01 (2004), Gaussian, Inc, Wallingford, CT
7. Foresman J.B. Frish Exploring Chemistry with Electronic Structure Methods. 2nd ed. (1996), Gaussian, Inc, Pittsburgh, PA
8. Dennington II R., Keith T., and Millam J. GaussView, Version 4.1.2 (2007), Semichem, Inc, Shawnee Mission, KS
9. Desseyn H.O., Perlepes S.P., Clou K., Blaton N., Van der Veken B.J., Dommisse R., and Hansen P.E. J. Phys. Chem. A 108 (2004) 5175
10. Desseyn H.O., Clou K., Keuleers R., Miao R., Van Doren V.E., and Blaton N. Spectrochim. Acta, Part A 57 (2001) 231
11. Iogansen A.V. Spectrochim. Acta, Part A 55 (1999) 1585
12. Stolov A.A., Borisover M.D., and Solomonov B.N. J. Phys. Org. Chem. 9 (1996) 241
13. Glendening E.D., Badenhoop J.K., Reed A.E., Carpenter J.E., Bohmann J.A., Morales C.M., and Weinhold F. NBO 5.0 (2001), Theoretical Chemistry Institute, University of Wisconsin, Madison
14. Silverman R.B. The Organic Chemistry of Drug Design and Drug Action. 2nd ed. (2004), Elsevier Academic Press, San Diego (Chapter 3)
15. Suckling C.J. Angew. Chem., Int. Ed. Engl. 27 (1988) 537
16. Timmermans P.B.M.W.M. In: Dahlbom R., and Nillsson J.G.L. (Eds). Medicinal Chemistry (1985), Swedish Pharmaceutical Press, Stockholm 69
17. Colombo L. Tetrahedron Lett. 36 (1995) 625
18. Headley A.D. Bioorg. Chem. 31 (2003) 99
19. Cativiela C. Tetrahedron 53 (1997) 4479
20. Craig C., and Christine K. Thrombin Inhibitors. A61K31/4985; A61K31/551; A61P7/02 ed. (1998)
21. Ayala A.P., Siesler H.W., Wardell S., Boechat N., Dabbene V., and Cuffini S.L. J. Mol. Struct. 828 (2007) 201
22. Edler J., and Hamm P. Phys. Rev. B: Condens. Matter. 69 (2004) 214301
23. Rozenberg M.S. Spectrochim. Acta, Part A 52 (1996) 1559